3-[(2Z)-5-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-5-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-5-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-5-methyl-2-[(1-methyl-2-pyridin-1-iumyl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-5-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-5-methyl-2-[(1-methylpyridin-1-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C18H20N2O3S2 MolecularWeight: 376.493

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)SC(=CC3=CC=CC=[N+]3C)N2CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)S/C(=C\C3=CC=CC=[N+]3C)/N2CCCS(=O)(=O)[O-]

InChI

InChI=1S/C18H20N2O3S2/c1-14-7-8-17-16(12-14)20(10-5-11-25(21,22)23)18(24-17)13-15-6-3-4-9-19(15)2/h3-4,6-9,12-13H,5,10-11H2,1-2H3